3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one

C28H39N3O2S — CID 93008436

About 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one

3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 93008436) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
• PubChem CID: 93008436
• Molecular Formula: C28H39N3O2S
• Molecular Weight: 481.71 g/mol
• Exact Mass: 481.28
• IUPAC Name: 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one
• SMILES: Cc1ccccc1[C@@H]1c2ccsc2CCN1CCC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1
• InChI: InChI=1S/C28H39N3O2S/c1-21-8-5-6-9-22(21)27-23-12-19-34-24(23)10-15-31(27)16-11-25(32)29-13-7-14-30(18-17-29)26(33)20-28(2,3)4/h5-6,8-9,12,19,27H,7,10-11,13-18,20H2,1-4H3/t27-/m1/s1
• InChIKey: ZHSNHDKMAJVTCV-HHHXNRCGSA-N
• XLogP: 4.89
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.71
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The IUPAC name of 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one (CID 93008436) is 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one.

What is the SMILES notation for 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The canonical SMILES for 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one is Cc1ccccc1[C@@H]1c2ccsc2CCN1CCC(=O)N1CCCN(C(=O)CC(C)(C)C)CC1.

What is the InChIKey of 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

The InChIKey is ZHSNHDKMAJVTCV-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-21-8-5-6-9-22(21)27-23-12-19-34-24(23)10-15-31(27)16-11-25(32)29-13-7-14-30(18-17-29)26(33)20-28(2,3)4/h5-6,8-9,12,19,27H,7,10-11,13-18,20H2,1-4H3/t27-/m1/s1.

What are the key properties of 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one?

3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 481.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[4-[3-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propanoyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 93008436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).